128563 -OEChem-03282421533D 59 62 0 1 0 0 0 0 0999 V2000 3.4465 1.7751 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -3.1220 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 -1.9361 1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 3.8207 0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 0.8274 -1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 2.4157 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -1.7081 -1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -3.9464 -0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 1.1052 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7943 0.6627 0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5744 0.1451 0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0576 2.0558 0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4094 2.5168 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 0.5202 -0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0931 3.0362 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -0.2244 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -1.2779 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 -0.9077 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 1.2183 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 0.6981 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -1.8571 -0.2958 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3342 0.3273 0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3986 2.6330 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 1.3811 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -0.2911 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 0.1909 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -1.4449 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -4.0879 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 1.5485 -1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -0.7078 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -5.3670 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 0.0486 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 1.9528 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 3.2652 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 2.5011 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 0.5024 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 4.0016 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 3.2482 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.2999 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -1.2531 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 -1.3127 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -0.9160 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 2.0069 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 1.4445 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.2842 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 1.1113 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 1.3171 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -0.3008 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -1.9820 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 0.0776 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 1.0777 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -2.1599 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8172 1.6107 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9288 1.0036 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1031 2.5481 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -0.7752 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -5.7177 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -5.2097 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 -6.1286 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 128563 > 0.8 > 1 6 7 2 8 5 4 3 9 > 26 1 -0.43 11 0.06 12 0.06 14 0.06 17 0.45 2 -0.43 21 0.34 22 0.46 23 0.66 24 0.66 25 -0.18 26 -0.15 27 -0.01 28 0.66 29 0.28 3 -0.57 30 -0.01 31 0.06 4 -0.57 5 -0.43 51 0.15 52 0.15 56 0.15 6 -0.57 7 -0.28 8 -0.57 > 6.6 > 9 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 7 25 26 27 30 rings 6 1 10 12 16 22 23 rings 6 9 10 11 12 13 15 rings 6 9 11 14 17 18 21 rings > 31 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 0001F63300000001 > 94.1535 > 45.719 > 10254770 206 18047738322943247394 10369192 42 13623828119919238134 10483366 6 18267020553228828366 10693767 8 17986374621307892959 10764073 3 17755343125234895219 107951 10 18411704244883279183 11445158 3 17609543489292775057 11991303 11 17894914036127785863 12202916 173 18130499718300614102 12553582 1 18339933623627659096 12788726 201 18193280685516371704 13540713 4 18268145555508644272 13690498 29 18121800566795476094 13785724 45 17615707553637365283 13911987 19 18262238811682841141 13944108 23 17684636642004427717 14068700 686 17546440541089229161 14251757 5 18336557070452577950 14790565 3 18194690254395522625 15183329 4 18339359660892924036 15420108 30 16909486403072489081 15840311 113 12324795719311471909 17492 54 18262519182504595241 17492 89 18124317366017347586 17627616 140 17976264538918557670 17909252 39 17908156713054120978 19319366 153 17532080605987747018 19958102 18 18264776450513710686 20775438 99 17767650070326991725 20775530 9 18054799652482355226 21307412 95 18272381832303515206 21344244 181 18200582705424467375 21781051 124 18113907074214077291 221490 88 18197222666534937882 22393880 68 18336547226619325606 22440779 20 16882483844618396218 22849339 104 18337688471996580566 23559900 14 18342734148447562248 3004659 81 18188493459392222222 3027735 51 18056204561837740242 3178227 256 18337968779237896593 3298306 158 18339921519893419518 3383291 50 18412260632010659859 340366 18 18259989292328186492 3729539 64 18264486178758175151 3737641 26 17765452219602967706 404807 14 15262312461316341484 4058900 60 17824821140693280285 4280585 95 18409727370816919216 44062 13 18411705421651648302 463206 1 18337397046182012002 474144 1 17751348487870027290 484989 97 18337107973545038263 563151 248 17059234557052682467 57307002 29 18261693509871495270 57527306 92 16009036042276815356 70251023 43 17903648723332663538 7399639 24 17334205131678551216 9709674 26 18269270338766083696 > 591.01 11.06 5.1 1.48 6.41 6.35 0.06 -1 7.96 -3.44 -1.24 0.16 -0.26 2.12 > 1274.221 > 318.9 > 2 5 10 $$$$